ChemSpider 2D Image | (4R,6S)-6-[(1R)-1-Hydroxyethyl]-4-methyl-3-{[(3S,5S)-5-({[3-(4-methyl-1-piperazinyl)-3-oxopropyl]sulfanyl}methyl)-3-pyrrolidinyl]sulfanyl}-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid | C23H36N4O5S2

(4R,6S)-6-[(1R)-1-Hydroxyethyl]-4-methyl-3-{[(3S,5S)-5-({[3-(4-methyl-1-piperazinyl)-3-oxopropyl]sulfanyl}methyl)-3-pyrrolidinyl]sulfanyl}-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

  • Molecular FormulaC23H36N4O5S2
  • Average mass512.686 Da
  • Monoisotopic mass512.212708 Da
  • ChemSpider ID8943410

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4R,6S)-6-[(1R)-1-Hydroxyethyl]-4-methyl-3-{[(3S,5S)-5-({[3-(4-methyl-1-piperazinyl)-3-oxopropyl]sulfanyl}methyl)-3-pyrrolidinyl]sulfanyl}-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(4R,6S)-6-[(1R)-1-Hydroxyethyl]-4-methyl-3-{[(3S,5S)-5-({[3-(4-methyl-1-piperazinyl)-3-oxopropyl]sulfanyl}methyl)-3-pyrrolidinyl]sulfanyl}-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid [ACD/IUPAC Name]
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S,5S)-5-[[[3-(4-methyl-1-piperazinyl)-3-oxopropyl]thio]methyl]-3-pyrrolidinyl]thio]-7-oxo-, (4R,6S)- [ACD/Index Name]
Acide (4R,6S)-6-[(1R)-1-hydroxyéthyl]-4-méthyl-3-{[(3S,5S)-5-({[3-(4-méthyl-1-pipérazinyl)-3-oxopropyl]sulfanyl}méthyl)-3-pyrrolidinyl]sulfanyl}-7-oxo-1-azabicyclo[3.2.0]hept-2-ène-2-carboxylique [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 740.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 123.3±6.0 kJ/mol
Flash Point: 401.5±32.9 °C
Index of Refraction: 1.654
Molar Refractivity: 134.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: -1.79
ACD/LogD (pH 5.5): -3.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 164 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 70.4±5.0 dyne/cm
Molar Volume: 366.9±5.0 cm3

Click to predict properties on the Chemicalize site


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